(2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile

C20H25NS — CID 8513693

IUPAC(2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@@H](C#N)SC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H25NS/c1-14-2-4-15(5-3-14)9-19(13-21)22-20-10-16-6-17(11-20)8-18(7-16)12-20/h2-5,16-19H,6-12H2,1H3/t16?,17?,18?,19-,20?/m0/s1
InChIKeyNPSJVIMBONLBKF-NRFBVMONSA-N
MW311.49 g/mol
LogP5.13
Rot. Bonds4

About (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile

(2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile (PubChem CID 8513693) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile
PubChem CID8513693
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name(2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@@H](C#N)SC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H25NS/c1-14-2-4-15(5-3-14)9-19(13-21)22-20-10-16-6-17(11-20)8-18(7-16)12-20/h2-5,16-19H,6-12H2,1H3/t16?,17?,18?,19-,20?/m0/s1
InChIKeyNPSJVIMBONLBKF-NRFBVMONSA-N
XLogP5.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile (CID 8513693) is (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile is Cc1ccc(C[C@@H](C#N)SC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile?
The InChIKey is NPSJVIMBONLBKF-NRFBVMONSA-N. The full InChI is InChI=1S/C20H25NS/c1-14-2-4-15(5-3-14)9-19(13-21)22-20-10-16-6-17(11-20)8-18(7-16)12-20/h2-5,16-19H,6-12H2,1H3/t16?,17?,18?,19-,20?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile?
(2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile has a molecular weight of 311.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantylsulfanyl)-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 8513693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).